3-Fluoro-4-formylphenylboronic acid

Introduction

CAS No. :	248270-25-9	MDL No. :	MFCD02093051
Formula :	C7H6BFO3	Boiling Point :	-
Linear Structure Formula :	C6H3FCHOB(OH)2	InChI Key :	NZNRMUVHUVCIBR-UHFFFAOYSA-N
M.W :	167.93	Pubchem ID :	2778654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.61
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.25 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	11.5 mg/ml ; 0.0685 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	5.2 mg/ml ; 0.031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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